Dear Molpro Users, I am trying to get an analytical hessian for a CASSCF calculation of the first excited state (S1) of phenylalanine. (The molecule has C1 symmetry and therefore all electronic states have the same symmetry.)
In the multi module this state is specified as: state,2; weight,0,1; Then to obtain an analytic hessian of the above state, the manual intructs to write cpmcscf,hessian; This procedure gives the error message; "Sorry, state averaged hessian not implemented" Is there another way of specifying the S1 state in the multi module without going through the state averaged formulation?
